Computational Aspect s of the One Body Reduced Density Matrix Functional Theory
Researchers are increasingly using computer simulations to develop n ew drugs and materials. This saves time and costs, because promising molecules can first be tested digitally before laboratory studies are required. Still, some chemical processes remain difficult to simulat e accurately, especially so-called "highly correlated systems," which arise, for example, when chemical bonds are stretched.
Quantum chemist Nicolas Cartier developed a new algorithm that significantly speeds up these complex calculations. His research focuses on a rela tively little-explored method within quantum chemistry: reduced densi ty matrix functional theory (RDMFT). Using his approach, calculations can often be performed up to 10 times faster than before.
More over, according to Cartier, there is potential to make the method eve n much more efficient via a completely new computational approach, al though further research is needed to do so. Thanks to the acceleratio n, RDMFT calculations not only become more practical, but also usable for larger and more realistic molecules.
Faster and more accur ate simulations can accelerate the development of new drugs, contribu te to sustainable alternatives to petrochemicals and help develop inn ovative agrochemical applications for food production. Problems hithe rto too complex to reliably simulate may thus come within reach of re searchers and companies.
Learn more about the dissertation< /a>
DESCRIPTION: Computational Aspects of the One Body Reduced Density Mat rix Functional Theory Researchers are increasingly using computer sim ulations to develop new drugs and materials. This saves time and cost s, because promising molecules can first be tested digitally before l aboratory studies are required. Still, some chemical processes remain difficult to simulate accurately, especially so-called "highly corre lated systems," which arise, for example, when chemical bonds are str etched.Quantum chemist Nicolas Cartier developed a new algorithm that significantly speeds up these complex calculations. His research foc uses on a relatively little-explored method within quantum chemistry: reduced density matrix functional theory (RDMFT). Using his approach , calculations can often be performed up to 10 times faster than befo re.Moreover, according to Cartier, there is potential to make the met hod even much more efficient via a completely new computational appro ach, although further research is needed to do so. Thanks to the acce leration, RDMFT calculations not only become more practical, but also usable for larger and more realistic molecules.Faster and more accur ate simulations can accelerate the development of new drugs, contribu te to sustainable alternatives to petrochemicals and help develop inn ovative agrochemical applications for food production. Problems hithe rto too complex to reliably simulate may thus come within reach of re searchers and companies.Learn more about the dissertation END:VEVENT END:VCALENDAR